(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C15H23N3O6 — CID 15871181

IUPAC(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC1=NC(=O)C(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H23N3O6/c1-9-16-11(19)12(20)18(9)8-6-5-7-10(13(21)22)17-14(23)24-15(2,3)4/h10H,5-8H2,1-4H3,(H,17,23)(H,21,22)/t10-/m0/s1
InChIKeyIXDHIJNVBAMCMW-JTQLQIEISA-N
MW341.36 g/mol
LogP0.92
Rot. Bonds7

About (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 15871181) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID15871181
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC1=NC(=O)C(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H23N3O6/c1-9-16-11(19)12(20)18(9)8-6-5-7-10(13(21)22)17-14(23)24-15(2,3)4/h10H,5-8H2,1-4H3,(H,17,23)(H,21,22)/t10-/m0/s1
InChIKeyIXDHIJNVBAMCMW-JTQLQIEISA-N
XLogP0.92
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 85448839
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-(2,4-dihydroxy-3-azabicyclo[3.2.0]hepta-1,4,6-trien-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 90727094
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 168713093
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 15871181) is (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC1=NC(=O)C(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is IXDHIJNVBAMCMW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O6/c1-9-16-11(19)12(20)18(9)8-6-5-7-10(13(21)22)17-14(23)24-15(2,3)4/h10H,5-8H2,1-4H3,(H,17,23)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 341.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2-methyl-4,5-dioxoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 15871181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).